Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session F22: Emerging Trends in MD Simulations and Machine Learning III
11:30 AM–2:30 PM,
Tuesday, March 16, 2021
Sponsoring
Units:
DCOMP GDS DSOFT DPOLY
Chair: Aiichiro Nakano, Univ of Southern California
Abstract: F22.00003 : Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carloand Phaseless Auxiliary-Field Quantum Monte Carlo in Solids*
12:18 PM–12:30 PM
Live
Presenter:
Anouar Benali
(Computational Science Division, Argonne National Laboratory)
Authors:
Anouar Benali
(Computational Science Division, Argonne National Laboratory)
Fionn Malone
(Quantum Simulations Group, Lawrence Livermore National Laboratory)
Miguel A Morales
(Quantum Simulations Group, Lawrence Livermore National Laboratory)
Michel Caffarel
(Laboratoire de Chimie et Physique Quantiques, Universite de Toulouse)
Paul Kent
(Oak Ridge National Laboratory)
Luke Shulenburger
(Sandia National Laboratories)
materials, Al, LiF and Carbon-diamond. Specifically, we utilize multideterminant trial wavefunctions generated via selective CI techniques with various sizes of single particle basis. Attention is paid to the rate at which the error decreases as the trial wavefunction includes more determinants and the increase of the basis size. In this way, we are able to compare both DMC and AFQMC on equal terms at identical levels of approximation.
https://doi.org/10.1103/PhysRevB.102.161104
*Supported by US DOE BES, Mat. Sci. and Engn. Div., Comput. Mat. Sci. Prog. and Center for Predictive Simulation of
Functional Materials. Calculations used resources of the Argonne Leadership Computing Facility, a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357 and the Livermore Computing Facilities. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525.
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2025 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700